(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid

C11H16N4O5 — CID 63305203

IUPAC(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCn1cccn1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-20-9(16)7-8(10(17)18)14-11(19)12-4-6-15-5-2-3-13-15/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,12,14,19)/t8-/m0/s1
InChIKeyFVGOILQQFUJSKO-QMMMGPOBSA-N
MW284.27 g/mol
LogP-0.80
Rot. Bonds7

About (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 63305203) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
PubChem CID63305203
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCn1cccn1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-20-9(16)7-8(10(17)18)14-11(19)12-4-6-15-5-2-3-13-15/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,12,14,19)/t8-/m0/s1
InChIKeyFVGOILQQFUJSKO-QMMMGPOBSA-N
XLogP-0.80
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-amino-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 107826754
3-cyclopropyl-2-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 114188996
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 114005816
1-methyl-3-(2-pyrazol-1-ylethyl)urea
CID 23548396
5-amino-5-oxo-2-(3-pyrazol-1-ylpropylcarbamoylamino)pentanoic acid
CID 103995727
(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63307272
2-(2-pyrazol-1-ylethylcarbamoylamino)acetic acid
CID 61461230
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 113413111
2-(2-pyrazol-1-ylethylamino)hexanoic acid
CID 103247140

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid (CID 63305203) is (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NCCn1cccn1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is FVGOILQQFUJSKO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-20-9(16)7-8(10(17)18)14-11(19)12-4-6-15-5-2-3-13-15/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,12,14,19)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63305203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).